(2R,3R)-3-{[2-(1H-indol-1-yl)ethyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 754725
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCn1ccc3c1cccc3)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCn1ccc2c1cccc2
• InChI: InChI=1S/C24H29N3O/c1-26(16-17-27-15-10-18-6-2-5-9-21(18)27)22-19-7-3-4-8-20(19)24(23(22)28)11-13-25-14-12-24/h2-10,15,22-23,25,28H,11-14,16-17H2,1H3/t22-,23+/m1/s1
• InChIKey: YBZKXMJYDXDZPW-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{[2-(1H-indol-1-yl)ethyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{[2-(indol-1-yl)ethyl](methyl)amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[[2-(1H-indol-1-yl)ethyl](methyl)amino]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.905132
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2702477
• LogD (pH = 7.4): -0.7303542
• Log P: 3.1111517
• 摩尔折射率: 113.7151 cm^3
• 极化性: 45.67485 Å^3
• 极化表面积: 40.43 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: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -3.98
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 4