N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 383000
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C(=O)(N(Cc1occc1)CCN1CCOCC1)C1NCC2(C1)CCNCC2
• Canonical SMILES: O=C(N(Cc1ccco1)CCN1CCOCC1)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C20H32N4O3/c25-19(18-14-20(16-22-18)3-5-21-6-4-20)24(15-17-2-1-11-27-17)8-7-23-9-12-26-13-10-23/h1-2,11,18,21-22H,3-10,12-16H2
• InChIKey: IDCMZXKUVXTGLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-[2-(morpholin-4-yl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-(2-furylmethyl)-N-[2-(4-morpholinyl)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.21582
• LogD (pH = 7.4): -5.4610944
• Log P: -0.2688386
• 摩尔折射率: 103.8769 cm^3
• 极化性: 40.957203 Å^3
• 极化表面积: 69.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.76
• 极化表面积: 69.98 Å^2
• 可自由旋转的化学键: 6