2-[(3,5-dichloropyridin-4-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 750059
• 分子式: C16H21Cl2N3O2
• 平均质量: 358.26284
• 单一同位素质量: 357.10108229
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2c(Cl)cncc2Cl)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1c(Cl)cncc1Cl
• InChI: InChI=1S/C16H21Cl2N3O2/c17-13-8-19-9-14(18)12(13)10-20-5-3-16(11-20)2-1-4-21(6-7-22)15(16)23/h8-9,22H,1-7,10-11H2
• InChIKey: MHVVVXZALSPJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-dichloropyridin-4-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(3,5-dichloropyridin-4-yl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3,5-dichloro-4-pyridinyl)methyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0240728
• LogD (pH = 7.4): 0.6840797
• Log P: 1.1668665
• 摩尔折射率: 90.9586 cm^3
• 极化性: 35.430096 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.05
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4