N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4-methyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 657771
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: [C@H]1(NC(=O)c2[nH]cc(c2)C)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2[nH]cc(c2)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H25N3O2/c1-13-11-16(22-12-13)19(24)23-17-14-5-3-4-6-15(14)20(18(17)25-2)7-9-21-10-8-20/h3-6,11-12,17-18,21-22H,7-10H2,1-2H3,(H,23,24)/t17-,18+/m1/s1
• InChIKey: NWQRFQUFWRPZQQ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4-methyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-4-methyl-1H-pyrrole-2-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-4-methyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.046796
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.2183394
• LogD (pH = 7.4): -0.5182895
• Log P: 2.0008185
• 摩尔折射率: 98.1166 cm^3
• 极化性: 37.716354 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.42
• LOG S: -3.74
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3