(4aR,8aR)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-2H-1,4-benzoxazine

• ChemBase编号: 864145
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: N1([C@H]2[C@H](OCC1)CCCC2)Cc1scc(c1)CN1CCCC1
• Canonical SMILES: C1CC[C@@H]2[C@@H](C1)N(CCO2)Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C18H28N2OS/c1-2-6-18-17(5-1)20(9-10-21-18)13-16-11-15(14-22-16)12-19-7-3-4-8-19/h11,14,17-18H,1-10,12-13H2/t17-,18-/m1/s1
• InChIKey: ISUQJIPUHISPCH-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-2H-1,4-benzoxazine
• IUPAC传统名: (4aR,8aR)-4-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-octahydro-1,4-benzoxazine
• 别名: (4aR*,8aR*)-4-{[4-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}octahydro-2H-1,4-benzoxazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4623948
• LogD (pH = 7.4): 1.7112541
• Log P: 3.3706868
• 摩尔折射率: 92.7322 cm^3
• 极化性: 36.31384 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.55
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4