2-(cyclopropylmethyl)-9-({3-[(dimethylamino)methyl]phenyl}methyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 478097
• 分子式: C23H35N3O
• 平均质量: 369.5435
• 单一同位素质量: 369.27801276
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(CN(C)C)ccc1)CC2)CC1CC1
• Canonical SMILES: CN(Cc1cccc(c1)CN1CCC2(CC1)CCC(=O)N(C2)CC1CC1)C
• InChI: InChI=1S/C23H35N3O/c1-24(2)15-20-4-3-5-21(14-20)16-25-12-10-23(11-13-25)9-8-22(27)26(18-23)17-19-6-7-19/h3-5,14,19H,6-13,15-18H2,1-2H3
• InChIKey: BGYOUFMLIXPAMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-9-({3-[(dimethylamino)methyl]phenyl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-9-({3-[(dimethylamino)methyl]phenyl}methyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-9-{3-[(dimethylamino)methyl]benzyl}-2,9-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): -3.7575312
• LogD (pH = 7.4): -0.5233841
• Log P: 2.52116
• 摩尔折射率: 112.2475 cm^3
• 极化性: 43.725033 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.12
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6