1-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(dimethylamino)ethan-1-one

• ChemBase编号: 623382
• 分子式: C22H33N3O
• 平均质量: 355.51692
• 单一同位素质量: 355.26236269
• SMILES: N1(C2CC2)CC(CC2(C1)CCN(C(=O)CN(C)C)CC2)c1ccccc1
• Canonical SMILES: CN(CC(=O)N1CCC2(CC1)CN(CC(C2)c1ccccc1)C1CC1)C
• InChI: InChI=1S/C22H33N3O/c1-23(2)16-21(26)24-12-10-22(11-13-24)14-19(18-6-4-3-5-7-18)15-25(17-22)20-8-9-20/h3-7,19-20H,8-17H2,1-2H3
• InChIKey: YCPYICUTXOCZSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(dimethylamino)ethan-1-one
• IUPAC传统名: 1-{2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(dimethylamino)ethanone
• 别名: 2-(2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.23732
• LogD (pH = 7.4): -0.23756397
• Log P: 2.109347
• 摩尔折射率: 107.0027 cm^3
• 极化性: 41.807926 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.92
• LOG S: -4.29
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4