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

• ChemBase编号: 772511
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cc3c(n2C)cccc3)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C24H27N3O2/c1-27-19-10-6-3-7-16(19)15-20(27)23(28)26-21-17-8-4-5-9-18(17)24(22(21)29-2)11-13-25-14-12-24/h3-10,15,21-22,25H,11-14H2,1-2H3,(H,26,28)/t21-,22+/m1/s1
• InChIKey: CPZOVYHKAORULL-YADHBBJMSA-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]-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1-methylindole-2-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.082532
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48920685
• LogD (pH = 7.4): 0.21084328
• Log P: 2.7299511
• 摩尔折射率: 114.2998 cm^3
• 极化性: 45.23856 Å^3
• 极化表面积: 55.29 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: 2
• Log P: 2.48
• LOG S: -4.16
• 极化表面积: 55.29 Å^2
• 可自由旋转的化学键: 3