2-(cyclopropylmethyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 479995
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCCOc1ccccc1)CCC2)CC1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)CC1CC1)CCCOc1ccccc1
• InChI: InChI=1S/C23H32N2O3/c26-21(8-4-15-28-20-6-2-1-3-7-20)24-14-5-12-23(17-24)13-11-22(27)25(18-23)16-19-9-10-19/h1-3,6-7,19H,4-5,8-18H2
• InChIKey: GKSRCLGMUKOQDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-(4-phenoxybutanoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2806685
• LogD (pH = 7.4): 2.2806695
• Log P: 2.2806695
• 摩尔折射率: 108.6259 cm^3
• 极化性: 42.54322 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.74
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7