9-(6-methylpyridazin-3-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 434140
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nnc(cc1)C)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)c2ccc(nn2)C)CCC1=O
• InChI: InChI=1S/C19H29N5O/c1-15-3-4-17(21-20-15)23-11-8-19(9-12-23)7-5-18(25)24(14-19)16-6-10-22(2)13-16/h3-4,16H,5-14H2,1-2H3
• InChIKey: CTSIBQDGNCSUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(6-methylpyridazin-3-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(6-methylpyridazin-3-yl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(6-methyl-3-pyridazinyl)-2-(1-methyl-3-pyrrolidinyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.20868
• LogD (pH = 7.4): -0.4011774
• Log P: 0.46106473
• 摩尔折射率: 100.8458 cm^3
• 极化性: 37.78038 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.29
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2