1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-2,3-dihydrospiro[indene-1,4'-piperidine]

• ChemBase编号: 469195
• 分子式: C19H26N2
• 平均质量: 282.42314
• 单一同位素质量: 282.20959884
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1CCC2(c3c(CC2)cccc3)CC1
• Canonical SMILES: N1C[C@@H]2[C@H](C1)[C@H]2CN1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C19H26N2/c1-2-4-18-14(3-1)5-6-19(18)7-9-21(10-8-19)13-17-15-11-20-12-16(15)17/h1-4,15-17,20H,5-13H2/t15-,16+,17+
• InChIKey: ACCNBRYQPHPLET-FVQHAEBGSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-2,3-dihydrospiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-2,3-dihydrospiro[indene-1,4'-piperidine]
• 别名: 1'-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-2,3-dihydrospiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.428056
• LogD (pH = 7.4): -3.6382825
• Log P: 2.2925427
• 摩尔折射率: 87.4012 cm^3
• 极化性: 34.29461 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.69
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 2