2-(cyclopropylmethyl)-3-oxo-N-[(1R)-1-phenylethyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 710074
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)N[C@@H](c1ccccc1)C)CC2)CC1CC1
• Canonical SMILES: O=C(N1CCC2(CC1)CCC(=O)N(C2)CC1CC1)N[C@@H](c1ccccc1)C
• InChI: InChI=1S/C22H31N3O2/c1-17(19-5-3-2-4-6-19)23-21(27)24-13-11-22(12-14-24)10-9-20(26)25(16-22)15-18-7-8-18/h2-6,17-18H,7-16H2,1H3,(H,23,27)/t17-/m1/s1
• InChIKey: BYKGAEVJTIWDPA-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-3-oxo-N-[(1R)-1-phenylethyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-(cyclopropylmethyl)-3-oxo-N-[(1R)-1-phenylethyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-(cyclopropylmethyl)-3-oxo-N-[(1R)-1-phenylethyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.067725
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1133626
• LogD (pH = 7.4): 2.113363
• Log P: 2.113363
• 摩尔折射率: 105.9682 cm^3
• 极化性: 41.156082 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.69
• LOG S: -4.19
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4