2-(cyclopropylmethyl)-8-(2,6-dimethylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 590652
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(nc(c1)C)C)CCC2)CC1CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CC1)CCCN(C2)c1cc(C)nc(c1)C
• InChI: InChI=1S/C20H29N3O/c1-15-10-18(11-16(2)21-15)22-9-3-7-20(13-22)8-6-19(24)23(14-20)12-17-4-5-17/h10-11,17H,3-9,12-14H2,1-2H3
• InChIKey: QUSFHNMDUIFMIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-(2,6-dimethylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-(2,6-dimethylpyridin-4-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-(2,6-dimethyl-4-pyridinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0358627
• LogD (pH = 7.4): 0.33065903
• Log P: 1.9473857
• 摩尔折射率: 96.4628 cm^3
• 极化性: 37.056767 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.12
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3