N-[(2R,3R)-2-hydroxy-1'-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase编号: 755060
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: C12([C@H]([C@H](NC(=O)c3cnccc3)c3c1cccc3)O)CCN(C(=O)CN1Cc3c(CC1)cccc3)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)NC(=O)c1cccnc1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C30H32N4O3/c35-26(20-33-15-11-21-6-1-2-7-23(21)19-33)34-16-12-30(13-17-34)25-10-4-3-9-24(25)27(28(30)36)32-29(37)22-8-5-14-31-18-22/h1-10,14,18,27-28,36H,11-13,15-17,19-20H2,(H,32,37)/t27-,28+/m1/s1
• InChIKey: JAPUKKTZBQSLQF-IZLXSDGUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-hydroxy-1'-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(2R,3R)-1'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• 别名: N-[(2R*,3R*)-1'-(3,4-dihydro-2(1H)-isoquinolinylacetyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.275842
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.09208757
• LogD (pH = 7.4): 1.6399851
• Log P: 1.8925153
• 摩尔折射率: 142.4481 cm^3
• 极化性: 54.630898 Å^3
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.64
• LOG S: -4.59
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4