2-(cyclopropylmethyl)-9-[(3-hydroxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 737327
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(O)ccc1)CC2)CC1CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C20H28N2O2/c23-18-3-1-2-17(12-18)13-21-10-8-20(9-11-21)7-6-19(24)22(15-20)14-16-4-5-16/h1-3,12,16,23H,4-11,13-15H2
• InChIKey: QIKLDIVJEMMRBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-[(3-hydroxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-[(3-hydroxyphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-(3-hydroxybenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 9.488996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.61896425
• LogD (pH = 7.4): 1.1224229
• Log P: 2.001794
• 摩尔折射率: 95.6857 cm^3
• 极化性: 37.26002 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -2.82
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4