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

• ChemBase编号: 383514
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: [C@H]1(NC(=O)c2[nH]c3c(c2)cccc3)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cc3c([nH]2)cccc3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H25N3O2/c1-28-21-20(26-22(27)19-14-15-6-2-5-9-18(15)25-19)16-7-3-4-8-17(16)23(21)10-12-24-13-11-23/h2-9,14,20-21,24-25H,10-13H2,1H3,(H,26,27)/t20-,21+/m1/s1
• InChIKey: NARYAWBQSDFOQL-RTWAWAEBSA-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]-1H-indole-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1H-indole-2-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.349449
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.712883
• LogD (pH = 7.4): -0.01283721
• Log P: 2.506275
• 摩尔折射率: 109.4031 cm^3
• 极化性: 43.476036 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: 3.47
• LOG S: -4.9
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 3