4-[1-(pyrrolidin-1-yl)ethyl]-1-{spiro[2.3]hexan-1-ylmethyl}piperidine

• ChemBase编号: 703344
• 分子式: C18H32N2
• 平均质量: 276.46008
• 单一同位素质量: 276.25654903
• SMILES: C12(C(C1)CN1CCC(C(N3CCCC3)C)CC1)CCC2
• Canonical SMILES: CC(N1CCCC1)C1CCN(CC1)CC1CC21CCC2
• InChI: InChI=1S/C18H32N2/c1-15(20-9-2-3-10-20)16-5-11-19(12-6-16)14-17-13-18(17)7-4-8-18/h15-17H,2-14H2,1H3
• InChIKey: AYQMOFYUFAWQFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pyrrolidin-1-yl)ethyl]-1-{spiro[2.3]hexan-1-ylmethyl}piperidine
• IUPAC传统名: 4-[1-(pyrrolidin-1-yl)ethyl]-1-{spiro[2.3]hexan-1-ylmethyl}piperidine
• 别名: 4-[1-(1-pyrrolidinyl)ethyl]-1-(spiro[2.3]hex-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -4.0797563
• LogD (pH = 7.4): -2.6589916
• Log P: 2.8484352
• 摩尔折射率: 85.9815 cm^3
• 极化性: 34.05621 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.48
• LOG S: -2.16
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4