7-(cyclopropylmethyl)-2-{2-[4-(dimethylamino)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 467756
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C12(C(=O)N(CC3CC3)CCC2)CN(C(=O)Cc2ccc(N(C)C)cc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)CC1CC1)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C22H31N3O2/c1-23(2)19-8-6-17(7-9-19)14-20(26)25-13-11-22(16-25)10-3-12-24(21(22)27)15-18-4-5-18/h6-9,18H,3-5,10-16H2,1-2H3
• InChIKey: JONYRGHQIAXCRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{2-[4-(dimethylamino)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{2-[4-(dimethylamino)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-{[4-(dimethylamino)phenyl]acetyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9976223
• LogD (pH = 7.4): 2.0906096
• Log P: 2.0919337
• 摩尔折射率: 107.9647 cm^3
• 极化性: 41.16038 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.52
• LOG S: -4.05
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5