N-[(2R,3R)-1'-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide

• ChemBase编号: 326631
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: c1(n[nH]c(=O)c2c1cccc2)C(=O)N1CCC2(c3c([C@@H](NC(=O)C4CC4)[C@@H]2OCC=C)cccc3)CC1
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)C2CC2)c2c(C31CCN(CC3)C(=O)c1n[nH]c(=O)c3c1cccc3)cccc2
• InChI: InChI=1S/C29H30N4O4/c1-2-17-37-25-23(30-26(34)18-11-12-18)21-9-5-6-10-22(21)29(25)13-15-33(16-14-29)28(36)24-19-7-3-4-8-20(19)27(35)32-31-24/h2-10,18,23,25H,1,11-17H2,(H,30,34)(H,32,35)/t23-,25+/m1/s1
• InChIKey: ZXDKNLMGWBNFJX-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(4-oxo-3,4-dihydrophthalazine-1-carbonyl)-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide
• IUPAC传统名: N-[(2R,3R)-1'-(4-oxo-3H-phthalazine-1-carbonyl)-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]cyclopropanecarboxamide
• 别名: N-{(2R*,3R*)-2-(allyloxy)-1'-[(4-oxo-3,4-dihydro-1-phthalazinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.806586
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7722976
• LogD (pH = 7.4): 2.7721488
• Log P: 2.7722998
• 摩尔折射率: 139.0439 cm^3
• 极化性: 52.886364 Å^3
• 极化表面积: 100.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -6.55
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 6