2-{3-azaspiro[5.5]undecan-9-yl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 771255
• 分子式: C19H33N3O
• 平均质量: 319.48482
• 单一同位素质量: 319.26236269
• SMILES: C12(C(=O)N(CCC2)C)CN(C2CCC3(CC2)CCNCC3)CC1
• Canonical SMILES: CN1CCCC2(C1=O)CCN(C2)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H33N3O/c1-21-13-2-5-19(17(21)23)10-14-22(15-19)16-3-6-18(7-4-16)8-11-20-12-9-18/h16,20H,2-15H2,1H3
• InChIKey: UOEIXEPQMUHDFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-azaspiro[5.5]undecan-9-yl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{3-azaspiro[5.5]undecan-9-yl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(3-azaspiro[5.5]undec-9-yl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.3380003
• LogD (pH = 7.4): -4.5526085
• Log P: 1.388471
• 摩尔折射率: 93.8691 cm^3
• 极化性: 37.072514 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 1