2-[3-(dimethylamino)propyl]-9-[(4-methoxy-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 690805
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(cc(cc1)OC)C)CC2)CCCN(C)C
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCC2(CC1)CCC(=O)N(C2)CCCN(C)C
• InChI: InChI=1S/C23H37N3O2/c1-19-16-21(28-4)7-6-20(19)17-25-14-10-23(11-15-25)9-8-22(27)26(18-23)13-5-12-24(2)3/h6-7,16H,5,8-15,17-18H2,1-4H3
• InChIKey: AOLUXTWDABXDBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-[(4-methoxy-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-[(4-methoxy-2-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-(4-methoxy-2-methylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.297341
• LogD (pH = 7.4): -1.2783768
• Log P: 2.2335403
• 摩尔折射率: 116.1517 cm^3
• 极化性: 45.042675 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.33
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7