9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 578469
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: n1c(snc1N(C)C)N1CCC2(CN(C(=O)CC2)CC2OCCC2)CC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1snc(n1)N(C)C
• InChI: InChI=1S/C18H29N5O2S/c1-21(2)16-19-17(26-20-16)22-9-7-18(8-10-22)6-5-15(24)23(13-18)12-14-4-3-11-25-14/h14H,3-13H2,1-2H3
• InChIKey: RWNCWVUGPAVTRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(dimethylamino)-1,2,4-thiadiazol-5-yl]-2-(tetrahydrofuran-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.213792
• LogD (pH = 7.4): 2.2152817
• Log P: 2.2153008
• 摩尔折射率: 104.773 cm^3
• 极化性: 38.740177 Å^3
• 极化表面积: 61.8 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: 0
• Log P: -0.11
• LOG S: -3.18
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4