N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 494963
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: n1c2c(sc1CNC1CC3(OCC1)CCOCC3)CCCC2
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)NCc1nc2c(s1)CCCC2
• InChI: InChI=1S/C17H26N2O2S/c1-2-4-15-14(3-1)19-16(22-15)12-18-13-5-8-21-17(11-13)6-9-20-10-7-17/h13,18H,1-12H2
• InChIKey: DQHBKFDFRPLBHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1513498
• LogD (pH = 7.4): 0.5528606
• Log P: 1.5683044
• 摩尔折射率: 87.6785 cm^3
• 极化性: 34.457966 Å^3
• 极化表面积: 43.38 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.23
• 极化表面积: 43.38 Å^2
• 可自由旋转的化学键: 3