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

• ChemBase编号: 743204
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1([nH]c2c(c1C)cccc2)CN([C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O)C
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C24H29N3O/c1-16-17-7-4-6-10-20(17)26-21(16)15-27(2)22-18-8-3-5-9-19(18)24(23(22)28)11-13-25-14-12-24/h3-10,22-23,25-26,28H,11-15H2,1-2H3/t22-,23+/m1/s1
• InChIKey: YVOSCZYLPVIBMD-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.903963
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.8750095
• LogD (pH = 7.4): -0.20243163
• Log P: 3.2436502
• 摩尔折射率: 114.2607 cm^3
• 极化性: 45.67519 Å^3
• 极化表面积: 51.29 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: 3
• Log P: 3.12
• LOG S: -3.6
• 极化表面积: 51.29 Å^2
• 可自由旋转的化学键: 3