2-[3-(dimethylamino)propyl]-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 512562
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(nnc(c2c1cccc2)C)N1CCC2(CN(C(=O)CC2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)c2nnc(c3c2cccc3)C)CCC1=O)C
• InChI: InChI=1S/C23H33N5O/c1-18-19-7-4-5-8-20(19)22(25-24-18)27-15-11-23(12-16-27)10-9-21(29)28(17-23)14-6-13-26(2)3/h4-5,7-8H,6,9-17H2,1-3H3
• InChIKey: IHIQSAGLAWCVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(dimethylamino)propyl]-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[3-(dimethylamino)propyl]-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[3-(dimethylamino)propyl]-9-(4-methylphthalazin-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8360095
• LogD (pH = 7.4): -0.33100498
• Log P: 1.5622994
• 摩尔折射率: 119.5948 cm^3
• 极化性: 46.02823 Å^3
• 极化表面积: 52.57 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.86
• 极化表面积: 52.57 Å^2