N-[(2R,3R)-2-methoxy-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide

• ChemBase编号: 473127
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC2(c3c([C@@H](NC(=O)c4ncccc4)[C@@H]2OC)cccc3)CC1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccn2)c2c(C31CCN(CC3)C(=O)C1=C(C)OCCO1)cccc2
• InChI: InChI=1S/C26H29N3O5/c1-17-22(34-16-15-33-17)25(31)29-13-10-26(11-14-29)19-8-4-3-7-18(19)21(23(26)32-2)28-24(30)20-9-5-6-12-27-20/h3-9,12,21,23H,10-11,13-16H2,1-2H3,(H,28,30)/t21-,23+/m1/s1
• InChIKey: LXZTURKJPRJGKT-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-2-carboxamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.409598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.039307
• LogD (pH = 7.4): 1.0393201
• Log P: 1.0393242
• 摩尔折射率: 127.4214 cm^3
• 极化性: 48.521885 Å^3
• 极化表面积: 89.99 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: 6
• 质子供体: 1
• Log P: 2.71
• LOG S: -5.5
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 3