3-[2-(dimethylamino)ethyl]-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 715598
• 分子式: C19H30N4O2S
• 平均质量: 378.5321
• 单一同位素质量: 378.20894722
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc3c(s1)CCCC3)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(OC1=O)CCN(CC2)Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H30N4O2S/c1-21(2)11-12-23-14-19(25-18(23)24)7-9-22(10-8-19)13-17-20-15-5-3-4-6-16(15)26-17/h3-14H2,1-2H3
• InChIKey: WRVOMBFXEQWGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9256246
• LogD (pH = 7.4): 0.3878089
• Log P: 1.7490913
• 摩尔折射率: 103.4182 cm^3
• 极化性: 40.192497 Å^3
• 极化表面积: 48.91 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: 3.43
• LOG S: -3.88
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 5