1-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}-4-(pyrrolidin-1-yl)butan-1-one

• ChemBase编号: 675829
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: N1(C(=O)CCCN2CCCC2)CCC2(CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)CCCN1CCCC1
• InChI: InChI=1S/C19H35N3O/c1-20-15-8-19(9-16-20)7-5-14-22(17-10-19)18(23)6-4-13-21-11-2-3-12-21/h2-17H2,1H3
• InChIKey: WQYBPNXBCFCPEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}-4-(pyrrolidin-1-yl)butan-1-one
• IUPAC传统名: 1-{3-methyl-3,9-diazaspiro[5.6]dodecan-9-yl}-4-(pyrrolidin-1-yl)butan-1-one
• 别名: 3-methyl-9-(4-pyrrolidin-1-ylbutanoyl)-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -5.481688
• LogD (pH = 7.4): -3.2945993
• Log P: 1.3651384
• 摩尔折射率: 96.9753 cm^3
• 极化性: 37.80477 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.58
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4