N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide

• ChemBase编号: 526490
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(n(nnn1)CCCC(=O)NCC[C@H]1[C@H]2C=C[C@H](C2)C1)CN1CCOCC1
• Canonical SMILES: O=C(NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H30N6O2/c26-19(20-6-5-17-13-15-3-4-16(17)12-15)2-1-7-25-18(21-22-23-25)14-24-8-10-27-11-9-24/h3-4,15-17H,1-2,5-14H2,(H,20,26)/t15-,16+,17-/m1/s1
• InChIKey: SUUQHZHQYOGEST-IXDOHACOSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanamide
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanamide
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.541525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.30562684
• LogD (pH = 7.4): 0.3532432
• Log P: 0.35388535
• 摩尔折射率: 116.9703 cm^3
• 极化性: 39.5669 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.24
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9