1'-{2,8-diazaspiro[4.5]decane-3-carbonyl}spiro[indene-1,4'-piperidine]

• ChemBase编号: 671076
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: C(=O)(N1CCC2(C=Cc3c2cccc3)CC1)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C22H29N3O/c26-20(19-15-21(16-24-19)7-11-23-12-8-21)25-13-9-22(10-14-25)6-5-17-3-1-2-4-18(17)22/h1-6,19,23-24H,7-16H2
• InChIKey: RLTIRGVWMPBAGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{2,8-diazaspiro[4.5]decane-3-carbonyl}spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-{2,8-diazaspiro[4.5]decane-3-carbonyl}spiro[indene-1,4'-piperidine]
• 别名: 1'-(2,8-diazaspiro[4.5]dec-3-ylcarbonyl)spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.9551463
• LogD (pH = 7.4): -3.6929138
• Log P: 1.4880077
• 摩尔折射率: 105.3961 cm^3
• 极化性: 40.985863 Å^3

Provided by Chembridge

• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.76