2-(cyclopropylmethyl)-8-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 551005
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: s1c(nnc1OC)CN1CC2(CN(C(=O)CC2)CC2CC2)CCC1
• Canonical SMILES: COc1nnc(s1)CN1CCCC2(C1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C17H26N4O2S/c1-23-16-19-18-14(24-16)10-20-8-2-6-17(11-20)7-5-15(22)21(12-17)9-13-3-4-13/h13H,2-12H2,1H3
• InChIKey: RXCXCPQKTOBTIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropylmethyl)-8-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(cyclopropylmethyl)-8-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(cyclopropylmethyl)-8-[(5-methoxy-1,3,4-thiadiazol-2-yl)methyl]-2,8-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): 0.21261294
• LogD (pH = 7.4): 1.0741909
• Log P: 1.110462
• 摩尔折射率: 94.1455 cm^3
• 极化性: 36.153606 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.7
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5